(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C26H38O3S — CID 102195070

IUPAC(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCCCCS[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIInChI=1S/C26H38O3S/c1-4-5-14-30-21-16-17-15-18(27)6-10-24(17,2)19-7-11-25(3)20(23(19)21)8-12-26(25)13-9-22(28)29-26/h15,19-21,23H,4-14,16H2,1-3H3/t19-,20-,21+,23+,24-,25-,26+/m0/s1
InChIKeyJIJMIUKFWGFJSZ-ZWUHPVAQSA-N
MW430.65 g/mol
LogP6.11
Rot. Bonds4

About (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 102195070) has the molecular formula C26H38O3S and a molecular weight of 430.65 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID102195070
Molecular FormulaC26H38O3S
Molecular Weight430.65 g/mol
Exact Mass430.25
IUPAC Name(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCCCCS[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12
InChIInChI=1S/C26H38O3S/c1-4-5-14-30-21-16-17-15-18(27)6-10-24(17,2)19-7-11-25(3)20(23(19)21)8-12-26(25)13-9-22(28)29-26/h15,19-21,23H,4-14,16H2,1-3H3/t19-,20-,21+,23+,24-,25-,26+/m0/s1
InChIKeyJIJMIUKFWGFJSZ-ZWUHPVAQSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.65
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

S-[(9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90660429
S-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 53485777
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
hex-1-ene;(7S,8R,9S,10R,13S,14S,17R)-7-hexyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 159876220
(7R,17R)-10,13-dimethyl-7-[3-[(2-methylpropan-2-yl)oxy]propyl]spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 70863463
methyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679212
ethyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679213
(10R,13S,17S)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 18594033
(8R,9S,10S,13R,14R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 11888958
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7076287
(7R,8R,10R,13S,14S,17R)-7-(2-methoxy-2-propan-2-yloxyacetyl)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 59773179

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 102195070) is (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CCCCS[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is JIJMIUKFWGFJSZ-ZWUHPVAQSA-N. The full InChI is InChI=1S/C26H38O3S/c1-4-5-14-30-21-16-17-15-18(27)6-10-24(17,2)19-7-11-25(3)20(23(19)21)8-12-26(25)13-9-22(28)29-26/h15,19-21,23H,4-14,16H2,1-3H3/t19-,20-,21+,23+,24-,25-,26+/m0/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 430.65 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 102195070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).